[gmx-users] problem to execute the parallelized CPMD in Gromacs/CPMD interface

[Yun-an Yan]

Hi Christian Seifert,

Thank you for your quick response.

Hi Yun-an Yan.

 >There seems to be someting wrong with you mpi library. You should  
recompile
 >(on the machine, which really executes the mpi command later) and  
test it.
 >After that, you should recompile cpmd and gromacs (--with-qmmm-cpmd).
 >That should do it.

This is what I have done when I built the package. Gromacs/CPMD runs  
well
when the non-parallelized CPMD is used. Aslo execution of  the command
/usr/local/mpich64/bin/mpirun -np 4 /usr/local/bin/cpmd_mpi.x  
CPMD_inp.run .
yields the right result for the single step.

 >> The content of the runcpmd is like that:
 >> yunan at baldwin$ cat runcpmd
 >> #! /bin/sh
 >>
 >> /usr/local/mpich64/bin/mpirun -np 4 /usr/local/bin/cpmd_mpi.x
 >> CPMD_inp.run .
 >>
 >> It runs well when I touch the file QMSTART and execute runcpmd  
directly.
 >
 >Which command did you use to start gromacs? You have to start mdrun
 >without /usr/local/mpich64/bin/mpirun!
 >

Right. I just submit the job like
/usr/local/Gromacs/bin/mdrun -v -s ...

 >Regards,
 >Christian Seifert.

Wishes,
Yun-an Yan